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Compound Detail

CHEMBL238232

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CC1(C)CC([C@H](N)C(=O)N2CC[C@@H]3C[C@@H]32)CC(C)(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238232
Phase Preclinical
Structure Type MOL
InChI Key RVJLKDVCEAWMIO-XBFCOCLRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
2.79
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H30N2O
MW 278.44
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.52

Activity Summary

Ki 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 6.82 6.82 152.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 152.0 nM 6.82 Inhibition of human DPP4 17937986

Literature References

PubMed DOI Target Context # Activities
17937986 10.1016/j.bmcl.2007.09.090 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine